#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202435
loop_
_publ_author_name
'Tarazon Navarro, Ana'
'McKee, Vickie'
_publ_section_title
;
Retermination of bis(benzimidazol-2-ylmethyl)amine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1199
_journal_page_last               o1201
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H15 N5'
_chemical_formula_moiety         'C16 H15 N5'
_chemical_formula_sum            'C16 H15 N5'
_chemical_formula_weight         277.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2512(8)
_cell_length_b                   9.5494(9)
_cell_length_c                   17.1248(17)
_cell_measurement_temperature    150(2)
_cell_volume                     1349.3(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.365
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.14296(13) 0.14050(11) 0.06345(6) 0.0267(3) Uani d . 1 A . N
C1 0.04002(15) 0.07379(13) 0.11606(7) 0.0253(3) Uani d . 1 . . C
C2 -0.08579(16) 0.12661(14) 0.16164(8) 0.0332(3) Uani d . 1 . . C
H2 -0.1163 0.2224 0.1586 0.040 Uiso calc R 1 . . H
C3 -0.16482(18) 0.03550(16) 0.21137(9) 0.0401(4) Uani d . 1 . . C
H3 -0.2512 0.0694 0.2428 0.048 Uiso calc R 1 . . H
C4 -0.12033(18) -0.10581(16) 0.21639(9) 0.0378(4) Uani d . 1 . . C
H4 -0.1760 -0.1652 0.2519 0.045 Uiso calc R 1 . . H
C5 0.00233(16) -0.16086(14) 0.17099(8) 0.0310(3) Uani d . 1 . . C
H5 0.0315 -0.2570 0.1738 0.037 Uiso calc R 1 . . H
C6 0.08103(15) -0.06872(13) 0.12103(7) 0.0246(3) Uani d . 1 . . C
N2 0.20959(13) -0.08624(11) 0.07027(6) 0.0260(3) Uani d . 1 A . N
C7 0.24061(17) 0.04101(13) 0.03827(7) 0.0275(3) Uani d . 1 . . C
C8 0.3494(6) 0.0587(7) -0.0292(3) 0.0329(11) Uani d P 0.50 A 1 C
H8A 0.2824 0.0733 -0.0765 0.050 Uiso calc PR 0.50 A 1 H
H8B 0.4146 0.1445 -0.0212 0.050 Uiso calc PR 0.50 A 1 H
C8' 0.4003(6) 0.0684(7) -0.0073(3) 0.0354(11) Uani d P 0.50 . 2 C
H8'1 0.4091 0.0006 -0.0508 0.050 Uiso calc PR 0.50 . 2 H
H8'2 0.3973 0.1638 -0.0299 0.050 Uiso calc PR 0.50 . 2 H
N3 0.4572(3) -0.0554(3) -0.04334(14) 0.0357(6) Uani d P 0.50 . . N
H2N 0.2674 -0.1684 0.0642 0.050 Uiso d . 1 . . H
H3N 0.4089 -0.1366 -0.0484 0.050 Uiso d P 0.50 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0280(6) 0.0213(6) 0.0309(6) -0.0006(5) 0.0001(5) 0.0006(5)
C1 0.0225(7) 0.0227(6) 0.0306(7) -0.0021(5) -0.0034(5) 0.0006(5)
C2 0.0298(7) 0.0260(7) 0.0439(8) 0.0030(6) 0.0039(6) -0.0003(6)
C3 0.0319(8) 0.0372(8) 0.0510(9) 0.0017(7) 0.0135(7) -0.0005(7)
C4 0.0330(8) 0.0336(8) 0.0469(9) -0.0069(6) 0.0094(7) 0.0059(7)
C5 0.0294(7) 0.0226(6) 0.0411(8) -0.0038(6) -0.0015(6) 0.0029(6)
C6 0.0210(6) 0.0232(6) 0.0298(7) -0.0009(5) -0.0025(5) -0.0004(5)
N2 0.0257(6) 0.0205(5) 0.0316(6) 0.0017(4) 0.0003(5) 0.0010(5)
C7 0.0304(7) 0.0231(6) 0.0289(7) -0.0009(5) 0.0006(6) 0.0016(5)
C8 0.030(3) 0.0323(18) 0.037(3) -0.006(2) 0.0033(17) 0.000(2)
C8' 0.036(3) 0.032(2) 0.038(3) 0.002(2) 0.0107(19) 0.002(2)
N3 0.0275(12) 0.0363(13) 0.0433(14) -0.0046(10) 0.0042(11) -0.0097(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C7 . 1.3183(17) ?
N1 C1 . 1.3925(16) ?
C1 C2 . 1.3932(19) ?
C1 C6 . 1.4048(18) ?
C2 C3 . 1.381(2) ?
C2 H2 . 0.950 ?
C3 C4 . 1.401(2) ?
C3 H3 . 0.950 ?
C4 C5 . 1.380(2) ?
C4 H4 . 0.950 ?
C5 C6 . 1.3885(18) ?
C5 H5 . 0.950 ?
C6 N2 . 1.3816(16) ?
N2 C7 . 1.3573(17) ?
N2 H2N . 0.924 ?
C7 C8 . 1.473(7) ?
C7 C8' . 1.553(6) ?
C8 N3 . 1.427(7) ?
C8 H8A . 0.990 ?
C8 H8B . 0.990 ?
C8' N3 5_655 1.466(5) ?
C8' H8'1 . 0.990 ?
C8' H8'2 . 0.990 ?
N3 C8' 5_655 1.466(5) ?
N3 H3N . 0.876 ?